3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide

C22H26N4O4S — CID 4619533

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(N=Cc1ccc(OC)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H26N4O4S/c1-4-25(5-2)21(27)14-15-26(23-16-17-10-12-18(30-3)13-11-17)22-19-8-6-7-9-20(19)31(28,29)24-22/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyCWAMEOUKENTTDE-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.74
Rot. Bonds8

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide (PubChem CID 4619533) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
PubChem CID4619533
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(N=Cc1ccc(OC)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H26N4O4S/c1-4-25(5-2)21(27)14-15-26(23-16-17-10-12-18(30-3)13-11-17)22-19-8-6-7-9-20(19)31(28,29)24-22/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyCWAMEOUKENTTDE-UHFFFAOYSA-N
XLogP2.74
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
CID 6120212
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide (CID 4619533) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCN(N=Cc1ccc(OC)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide?
The InChIKey is CWAMEOUKENTTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-25(5-2)21(27)14-15-26(23-16-17-10-12-18(30-3)13-11-17)22-19-8-6-7-9-20(19)31(28,29)24-22/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide has a molecular weight of 442.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 4619533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).